4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

C9H13F3N2O — CID 90162178

IUPAC4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCOCc1cn(C(C)C)nc1C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-6(2)14-4-7(5-15-3)8(13-14)9(10,11)12/h4,6H,5H2,1-3H3
InChIKeyBJJAQPDESSSZBS-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.63
Rot. Bonds3

About 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 90162178) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID90162178
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCOCc1cn(C(C)C)nc1C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-6(2)14-4-7(5-15-3)8(13-14)9(10,11)12/h4,6H,5H2,1-3H3
InChIKeyBJJAQPDESSSZBS-UHFFFAOYSA-N
XLogP2.63
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 90162178) is 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole is COCc1cn(C(C)C)nc1C(F)(F)F.
What is the InChIKey of 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is BJJAQPDESSSZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6(2)14-4-7(5-15-3)8(13-14)9(10,11)12/h4,6H,5H2,1-3H3.
What are the key properties of 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 90162178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).